UCSF

ZINC01766857

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 8th, 2004 17 Yes

Popular Name: 1-BENZYL-3-HYDROXY-1H-INDAZOLE 1-BENZYL-3-HYDROXY-1H-INDAZOLE

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CAS Numbers: 2215-63-6 , [2215-63-6]

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.19 3.9 -8.64 1 3 0 38 224.263 2 ↓
Ref Reference (pH 7) 2.74 6.51 -11.9 1 3 0 38 224.263 2 ↓
Mid Mid (pH 6-8) 3.19 4.66 -55.96 0 3 -1 41 223.255 2 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 164-166? Alfa-Aesar
Melting_Point 164-166° Alfa-Aesar
Purity 95% Fluorochem
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-4-E Arachidonate 5-lipoxygenase (cluster #4 Of 7), Eukaryotic Eukaryotes 3400 0.45 Functional ≤ 10μM
Z50597-10-O Rattus Norvegicus (cluster #10 Of 12), Other Other 3400 0.45 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LOX5_RAT P12527 Arachidonate 5-lipoxygenase, Rat 3400 0.45 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 3400 0.45 Functional ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )